2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid

C29H35ClN2O5S2 — CID 67058979

About 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid

2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid (PubChem CID 67058979) has the molecular formula C29H35ClN2O5S2 and a molecular weight of 591.20 g/mol. Its IUPAC name is 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid
• PubChem CID: 67058979
• Molecular Formula: C29H35ClN2O5S2
• Molecular Weight: 591.20 g/mol
• Exact Mass: 590.17
• IUPAC Name: 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid
• SMILES: CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(CC(=O)O)cc2)c(Cl)s1
• InChI: InChI=1S/C29H35ClN2O5S2/c1-29(2,16-20-12-22-6-4-5-7-23(22)13-20)31-17-24(33)18-32(3)39(36,37)27-15-25(28(30)38-27)21-10-8-19(9-11-21)14-26(34)35/h4-11,15,20,24,31,33H,12-14,16-18H2,1-3H3,(H,34,35)
• InChIKey: XBYHNYOXPFTVLX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.20
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid (CID 67058979) is 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(CC(=O)O)cc2)c(Cl)s1.

What is the InChIKey of 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid?

The InChIKey is XBYHNYOXPFTVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O5S2/c1-29(2,16-20-12-22-6-4-5-7-23(22)13-20)31-17-24(33)18-32(3)39(36,37)27-15-25(28(30)38-27)21-10-8-19(9-11-21)14-26(34)35/h4-11,15,20,24,31,33H,12-14,16-18H2,1-3H3,(H,34,35).

What are the key properties of 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid?

2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid has a molecular weight of 591.20 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]phenyl]acetic acid is sourced from PubChem (CID 67058979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).